REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l28_1_B DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI XYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.307 176.300 0.012 0.000 2.045 218 D CA 0.000 54.016 54.000 0.026 0.000 0.868 218 D CB 0.000 40.825 40.800 0.042 0.000 0.688 219 I N 3.094 123.670 120.570 0.011 0.000 2.648 219 I HA 0.047 4.178 4.170 -0.067 0.000 0.284 219 I C 0.705 176.800 176.117 -0.037 0.000 1.153 219 I CA 0.250 61.528 61.300 -0.037 0.000 1.426 219 I CB 0.629 38.561 38.000 -0.113 0.000 1.381 219 I HN 0.144 nan 8.210 nan 0.000 0.571 220 S N 5.753 121.426 115.700 -0.045 0.000 2.652 220 S HA 0.455 4.885 4.470 -0.067 0.000 0.270 220 S C 1.004 175.573 174.600 -0.051 0.000 1.243 220 S CA -0.244 57.934 58.200 -0.035 0.000 0.999 220 S CB 1.663 64.848 63.200 -0.024 0.000 0.973 220 S HN 0.783 nan 8.310 nan 0.000 0.544 221 A N 0.956 123.754 122.820 -0.037 0.000 1.930 221 A HA -0.059 4.221 4.320 -0.067 0.000 0.217 221 A C 2.124 179.681 177.584 -0.046 0.000 1.175 221 A CA 1.565 53.576 52.037 -0.044 0.000 0.627 221 A CB -0.797 18.187 19.000 -0.027 0.000 0.815 221 A HN 0.913 nan 8.150 nan 0.000 0.443 222 K N -0.512 119.874 120.400 -0.023 0.000 2.097 222 K HA -0.187 4.094 4.320 -0.067 0.000 0.205 222 K C 1.024 177.615 176.600 -0.015 0.000 1.050 222 K CA 1.675 57.961 56.287 -0.002 0.000 0.938 222 K CB -0.174 32.332 32.500 0.009 0.000 0.718 222 K HN 0.327 nan 8.250 nan 0.000 0.442 223 D N 0.652 121.027 120.400 -0.042 0.000 2.183 223 D HA -0.116 4.484 4.640 -0.067 0.000 0.203 223 D C 1.671 177.902 176.300 -0.114 0.000 0.969 223 D CA 0.500 54.463 54.000 -0.061 0.000 0.842 223 D CB 0.056 40.813 40.800 -0.071 0.000 0.957 223 D HN 0.131 nan 8.370 nan 0.000 0.484 224 L N 0.651 121.782 121.223 -0.153 0.000 2.095 224 L HA 0.049 4.349 4.340 -0.067 0.000 0.204 224 L C 2.058 178.784 176.870 -0.242 0.000 1.080 224 L CA 1.359 56.066 54.840 -0.220 0.000 0.759 224 L CB -0.205 41.730 42.059 -0.207 0.000 0.914 224 L HN -0.180 nan 8.230 nan 0.000 0.439 225 R N -0.275 120.100 120.500 -0.208 0.000 2.094 225 R HA -0.188 4.112 4.340 -0.067 0.000 0.239 225 R C 2.026 178.182 176.300 -0.240 0.000 1.137 225 R CA 1.734 57.640 56.100 -0.324 0.000 0.943 225 R CB -0.641 29.580 30.300 -0.131 0.000 0.850 225 R HN 0.452 nan 8.270 nan 0.000 0.433 226 N N 0.711 119.428 118.700 0.027 0.000 2.094 226 N HA -0.127 4.573 4.740 -0.067 0.000 0.191 226 N C 1.209 176.778 175.510 0.098 0.000 1.023 226 N CA 0.952 54.090 53.050 0.148 0.000 0.857 226 N CB -0.365 38.179 38.487 0.095 0.000 1.013 226 N HN 0.154 nan 8.380 nan 0.000 0.426 230 D N 0.091 120.631 120.400 0.234 0.000 2.264 230 D HA -0.070 4.530 4.640 -0.067 0.000 0.208 230 D C 1.148 177.448 176.300 0.001 0.000 0.966 230 D CA 1.524 55.576 54.000 0.087 0.000 0.864 230 D CB -0.130 40.681 40.800 0.017 0.000 0.933 230 D HN 0.524 nan 8.370 nan 0.000 0.499 231 H N -0.871 118.294 119.070 0.159 0.000 2.551 231 H HA 0.265 4.781 4.556 -0.067 0.000 0.266 231 H C 0.484 175.889 175.328 0.129 0.000 0.964 231 H CA 0.116 56.254 56.048 0.149 0.000 1.180 231 H CB 0.450 30.348 29.762 0.226 0.000 1.408 231 H HN 0.011 nan 8.280 nan 0.000 0.563 232 L N 0.518 121.889 121.223 0.245 0.000 2.344 232 L HA 0.234 4.534 4.340 -0.067 0.000 0.272 232 L C -1.096 175.866 176.870 0.154 0.000 1.035 232 L CA -1.985 52.980 54.840 0.207 0.000 0.807 232 L CB 1.564 43.785 42.059 0.270 0.000 1.237 232 L HN 0.002 nan 8.230 nan 0.000 0.442 233 P HA -0.039 nan 4.420 nan 0.000 0.216 233 P C 0.730 177.978 177.300 -0.086 0.000 1.153 233 P CA 1.237 64.376 63.100 0.066 0.000 0.848 233 P CB 0.264 32.110 31.700 0.244 0.000 0.787 234 G N -3.198 105.603 108.800 0.002 0.000 2.135 234 G HA2 -0.233 3.688 3.960 -0.067 0.000 0.183 234 G HA3 -0.233 3.688 3.960 -0.067 0.000 0.183 234 G C 0.549 175.320 174.900 -0.215 0.000 1.004 234 G CA -0.183 44.867 45.100 -0.083 0.000 0.677 234 G HN 0.155 nan 8.290 nan 0.000 0.512 235 F N 0.747 120.684 119.950 -0.022 0.000 2.325 235 F HA 0.343 4.829 4.527 -0.068 0.000 0.299 235 F C 2.173 177.916 175.800 -0.095 0.000 1.090 235 F CA 1.968 59.944 58.000 -0.040 0.000 1.392 235 F CB 0.310 39.313 39.000 0.005 0.000 1.053 235 F HN 0.994 nan 8.300 nan 0.000 0.521 236 G N 0.932 109.743 108.800 0.019 0.000 2.327 236 G HA2 -0.156 3.764 3.960 -0.067 0.000 0.159 236 G HA3 -0.156 3.764 3.960 -0.067 0.000 0.159 236 G C 0.159 175.125 174.900 0.109 0.000 1.056 236 G CA -0.081 44.957 45.100 -0.104 0.000 0.751 236 G HN 0.465 nan 8.290 nan 0.000 0.488 237 T N -2.906 111.780 114.554 0.220 0.000 2.810 237 T HA 0.750 5.060 4.350 -0.067 0.000 0.277 237 T C 1.950 176.787 174.700 0.228 0.000 0.973 237 T CA 0.473 62.713 62.100 0.234 0.000 0.949 237 T CB 1.467 70.529 68.868 0.323 0.000 1.075 237 T HN 1.445 nan 8.240 nan 0.000 0.537 238 A N -0.067 122.810 122.820 0.094 0.000 1.940 238 A HA 0.052 4.332 4.320 -0.067 0.000 0.219 238 A C 1.943 179.483 177.584 -0.074 0.000 1.176 238 A CA 1.352 53.363 52.037 -0.044 0.000 0.631 238 A CB -1.314 17.546 19.000 -0.233 0.000 0.814 238 A HN 0.781 nan 8.150 nan 0.000 0.446 239 F N -0.861 119.158 119.950 0.115 0.000 2.171 239 F HA -0.132 4.358 4.527 -0.060 0.000 0.300 239 F C 2.230 178.111 175.800 0.135 0.000 1.090 239 F CA 1.645 59.704 58.000 0.099 0.000 1.293 239 F CB -0.880 38.181 39.000 0.101 0.000 1.013 239 F HN 0.520 nan 8.300 nan 0.000 0.486 240 H N -0.048 119.202 119.070 0.299 0.000 2.321 240 H HA -0.207 4.309 4.556 -0.068 0.000 0.300 240 H C 2.279 177.753 175.328 0.243 0.000 1.087 240 H CA 2.090 58.313 56.048 0.292 0.000 1.319 240 H CB -0.158 29.771 29.762 0.278 0.000 1.379 240 H HN 0.204 nan 8.280 nan 0.000 0.501 241 Q N -0.015 119.927 119.800 0.237 0.000 2.167 241 Q HA -0.086 4.214 4.340 -0.067 0.000 0.202 241 Q C 2.163 178.182 176.000 0.031 0.000 0.970 241 Q CA 1.321 57.202 55.803 0.131 0.000 0.855 241 Q CB -0.406 28.429 28.738 0.161 0.000 0.911 241 Q HN 0.542 nan 8.270 nan 0.000 0.438 242 L N -0.671 120.563 121.223 0.020 0.000 2.201 242 L HA -0.069 4.231 4.340 -0.067 0.000 0.212 242 L C 1.877 178.708 176.870 -0.064 0.000 1.105 242 L CA 1.126 55.952 54.840 -0.023 0.000 0.775 242 L CB -0.372 41.670 42.059 -0.028 0.000 0.913 242 L HN 0.150 nan 8.230 nan 0.000 0.440 243 V N -0.406 119.437 119.914 -0.117 0.000 2.287 243 V HA -0.339 3.741 4.120 -0.067 0.000 0.248 243 V C 2.569 178.538 176.094 -0.209 0.000 1.053 243 V CA 1.924 64.059 62.300 -0.275 0.000 1.027 243 V CB -0.719 30.742 31.823 -0.604 0.000 0.646 243 V HN 0.607 nan 8.190 nan 0.000 0.447 244 Q N 0.336 120.067 119.800 -0.115 0.000 2.084 244 Q HA -0.160 4.140 4.340 -0.067 0.000 0.202 244 Q C 1.986 177.980 176.000 -0.010 0.000 0.978 244 Q CA 2.432 58.215 55.803 -0.033 0.000 0.844 244 Q CB -0.647 28.106 28.738 0.025 0.000 0.898 244 Q HN 0.426 nan 8.270 nan 0.000 0.426 245 V N 0.548 120.462 119.914 0.001 0.000 2.261 245 V HA -0.249 3.831 4.120 -0.067 0.000 0.246 245 V C 2.378 178.543 176.094 0.118 0.000 1.047 245 V CA 1.974 64.301 62.300 0.045 0.000 1.015 245 V CB -0.582 31.265 31.823 0.041 0.000 0.642 245 V HN 0.416 nan 8.190 nan 0.000 0.446 246 I N -0.522 120.107 120.570 0.099 0.000 2.226 246 I HA -0.277 3.853 4.170 -0.067 0.000 0.245 246 I C 2.471 178.707 176.117 0.197 0.000 1.100 246 I CA 1.603 63.035 61.300 0.221 0.000 1.374 246 I CB -0.402 37.578 38.000 -0.033 0.000 1.057 246 I HN 0.370 nan 8.210 nan 0.000 0.413 247 C N 0.261 119.582 119.300 0.035 0.000 2.446 247 C HA -0.103 4.318 4.460 -0.067 0.000 0.279 247 C C 2.759 177.753 174.990 0.006 0.000 1.366 247 C CA 0.529 59.544 59.018 -0.005 0.000 1.763 247 C CB -0.882 26.812 27.740 -0.075 0.000 1.929 247 C HN 0.448 nan 8.230 nan 0.000 0.509 248 K N 0.555 120.964 120.400 0.015 0.000 2.031 248 K HA -0.063 4.217 4.320 -0.067 0.000 0.205 248 K C 1.965 178.554 176.600 -0.018 0.000 1.049 248 K CA 1.134 57.422 56.287 0.002 0.000 0.939 248 K CB -0.186 32.318 32.500 0.007 0.000 0.717 248 K HN 0.188 nan 8.250 nan 0.000 0.438 249 L N 0.963 122.174 121.223 -0.021 0.000 2.083 249 L HA -0.077 4.223 4.340 -0.067 0.000 0.209 249 L C 2.472 179.250 176.870 -0.153 0.000 1.083 249 L CA 2.169 56.926 54.840 -0.138 0.000 0.752 249 L CB -1.629 40.242 42.059 -0.314 0.000 0.899 249 L HN 0.508 nan 8.230 nan 0.000 0.433 250 G N -0.708 108.060 108.800 -0.054 0.000 2.418 250 G HA2 -0.287 3.633 3.960 -0.067 0.000 0.217 250 G HA3 -0.287 3.633 3.960 -0.067 0.000 0.217 250 G C 1.820 176.701 174.900 -0.031 0.000 1.158 250 G CA 0.711 45.796 45.100 -0.024 0.000 0.771 250 G HN 0.312 nan 8.290 nan 0.000 0.545 251 K N 0.265 120.650 120.400 -0.025 0.000 2.002 251 K HA -0.115 4.165 4.320 -0.067 0.000 0.209 251 K C 1.980 178.561 176.600 -0.032 0.000 1.048 251 K CA 1.562 57.834 56.287 -0.024 0.000 0.930 251 K CB -0.163 32.326 32.500 -0.018 0.000 0.714 251 K HN 0.086 nan 8.250 nan 0.000 0.438 252 D N 0.115 120.489 120.400 -0.043 0.000 2.218 252 D HA -0.096 4.504 4.640 -0.067 0.000 0.204 252 D C 1.408 177.675 176.300 -0.055 0.000 0.976 252 D CA 1.319 55.292 54.000 -0.046 0.000 0.853 252 D CB 0.111 40.881 40.800 -0.051 0.000 0.939 252 D HN 0.304 nan 8.370 nan 0.000 0.481 253 S N -1.003 114.654 115.700 -0.072 0.000 2.602 253 S HA 0.128 4.558 4.470 -0.067 0.000 0.240 253 S C 0.094 174.662 174.600 -0.053 0.000 0.992 253 S CA -0.579 57.577 58.200 -0.074 0.000 0.971 253 S CB -0.449 62.679 63.200 -0.119 0.000 0.855 253 S HN 0.095 nan 8.310 nan 0.000 0.481 254 N N 1.142 119.820 118.700 -0.037 0.000 2.714 254 N HA -0.144 4.556 4.740 -0.067 0.000 0.253 254 N C -0.040 175.463 175.510 -0.012 0.000 1.024 254 N CA 0.796 53.834 53.050 -0.020 0.000 0.726 254 N CB -1.391 37.087 38.487 -0.015 0.000 0.908 254 N HN 0.476 nan 8.380 nan 0.000 0.542 255 S N -0.957 114.736 115.700 -0.011 0.000 2.701 255 S HA 0.230 4.660 4.470 -0.067 0.000 0.242 255 S C 1.449 176.074 174.600 0.041 0.000 1.025 255 S CA -0.505 57.701 58.200 0.010 0.000 1.016 255 S CB 0.512 63.707 63.200 -0.009 0.000 0.977 255 S HN 0.284 nan 8.310 nan 0.000 0.546 256 L N 1.501 122.743 121.223 0.031 0.000 2.191 256 L HA -0.128 4.172 4.340 -0.067 0.000 0.212 256 L C 1.857 178.774 176.870 0.078 0.000 1.103 256 L CA 1.075 55.939 54.840 0.040 0.000 0.769 256 L CB -0.437 41.627 42.059 0.008 0.000 0.908 256 L HN 0.217 nan 8.230 nan 0.000 0.438 257 D N -0.003 120.444 120.400 0.077 0.000 2.123 257 D HA -0.146 4.454 4.640 -0.067 0.000 0.200 257 D C 2.107 178.473 176.300 0.110 0.000 0.976 257 D CA 1.129 55.195 54.000 0.110 0.000 0.831 257 D CB 0.078 40.923 40.800 0.075 0.000 0.974 257 D HN 0.236 nan 8.370 nan 0.000 0.469 258 I N 0.915 121.534 120.570 0.081 0.000 2.439 258 I HA -0.133 3.997 4.170 -0.067 0.000 0.251 258 I C 2.137 178.311 176.117 0.096 0.000 1.139 258 I CA 0.637 61.980 61.300 0.071 0.000 1.438 258 I CB 0.033 38.068 38.000 0.058 0.000 1.085 258 I HN -0.094 nan 8.210 nan 0.000 0.427 259 I N -0.333 120.310 120.570 0.122 0.000 2.179 259 I HA -0.353 3.777 4.170 -0.067 0.000 0.242 259 I C 2.571 178.793 176.117 0.176 0.000 1.088 259 I CA 1.768 63.152 61.300 0.140 0.000 1.357 259 I CB -0.768 37.312 38.000 0.134 0.000 1.051 259 I HN 0.366 nan 8.210 nan 0.000 0.409 260 H N 1.162 120.268 119.070 0.060 0.000 2.290 260 H HA -0.227 4.289 4.556 -0.067 0.000 0.298 260 H C 2.284 177.683 175.328 0.118 0.000 1.087 260 H CA 1.598 57.697 56.048 0.084 0.000 1.291 260 H CB 0.217 30.007 29.762 0.047 0.000 1.369 260 H HN 0.359 nan 8.280 nan 0.000 0.492 261 A N 1.055 123.847 122.820 -0.046 0.000 1.883 261 A HA -0.203 4.077 4.320 -0.067 0.000 0.217 261 A C 2.266 179.820 177.584 -0.050 0.000 1.186 261 A CA 1.897 53.861 52.037 -0.121 0.000 0.624 261 A CB -0.538 18.430 19.000 -0.053 0.000 0.822 261 A HN 0.647 nan 8.150 nan 0.000 0.444 262 E N -1.646 118.569 120.200 0.024 0.000 2.106 262 E HA -0.138 4.172 4.350 -0.067 0.000 0.192 262 E C 1.773 178.397 176.600 0.039 0.000 0.984 262 E CA 1.071 57.488 56.400 0.028 0.000 0.806 262 E CB -0.250 29.481 29.700 0.052 0.000 0.750 262 E HN 0.682 nan 8.360 nan 0.000 0.458 263 F N 2.133 122.051 119.950 -0.054 0.000 2.126 263 F HA -0.230 4.257 4.527 -0.066 0.000 0.299 263 F C 2.282 178.018 175.800 -0.108 0.000 1.096 263 F CA 1.469 59.427 58.000 -0.070 0.000 1.255 263 F CB 0.085 39.065 39.000 -0.033 0.000 0.997 263 F HN -0.088 nan 8.300 nan 0.000 0.479 264 Q N 0.099 119.831 119.800 -0.113 0.000 2.172 264 Q HA -0.012 4.288 4.340 -0.067 0.000 0.200 264 Q C 2.474 178.351 176.000 -0.205 0.000 0.964 264 Q CA 1.237 56.911 55.803 -0.215 0.000 0.855 264 Q CB -0.807 27.843 28.738 -0.145 0.000 0.918 264 Q HN 0.532 nan 8.270 nan 0.000 0.444 265 A N 0.391 123.121 122.820 -0.149 0.000 1.929 265 A HA -0.084 4.196 4.320 -0.067 0.000 0.216 265 A C 2.434 179.938 177.584 -0.132 0.000 1.176 265 A CA 1.422 53.389 52.037 -0.116 0.000 0.628 265 A CB -0.304 18.649 19.000 -0.078 0.000 0.816 265 A HN 0.264 nan 8.150 nan 0.000 0.444 266 S N 0.074 115.676 115.700 -0.164 0.000 2.356 266 S HA -0.100 4.330 4.470 -0.067 0.000 0.223 266 S C 1.837 176.306 174.600 -0.217 0.000 1.032 266 S CA 1.462 59.559 58.200 -0.172 0.000 1.005 266 S CB -0.462 62.633 63.200 -0.175 0.000 0.867 266 S HN 0.523 nan 8.310 nan 0.000 0.449 267 L N 1.135 122.160 121.223 -0.330 0.000 2.046 267 L HA -0.130 4.170 4.340 -0.067 0.000 0.208 267 L C 2.726 179.488 176.870 -0.179 0.000 1.077 267 L CA 1.277 55.931 54.840 -0.309 0.000 0.747 267 L CB -0.680 41.109 42.059 -0.450 0.000 0.896 267 L HN 0.324 nan 8.230 nan 0.000 0.432 268 A N -0.730 121.997 122.820 -0.155 0.000 2.121 268 A HA -0.200 4.080 4.320 -0.067 0.000 0.218 268 A C 2.139 179.675 177.584 -0.080 0.000 1.154 268 A CA 1.373 53.352 52.037 -0.097 0.000 0.679 268 A CB -0.367 18.583 19.000 -0.084 0.000 0.795 268 A HN 0.448 nan 8.150 nan 0.000 0.458 269 E N -1.863 118.282 120.200 -0.091 0.000 2.478 269 E HA 0.245 4.555 4.350 -0.067 0.000 0.194 269 E C 1.080 177.640 176.600 -0.066 0.000 1.045 269 E CA 0.429 56.787 56.400 -0.071 0.000 0.868 269 E CB 0.014 29.672 29.700 -0.070 0.000 0.885 269 E HN 0.677 nan 8.360 nan 0.000 0.505 270 G N 1.419 110.172 108.800 -0.079 0.000 2.168 270 G HA2 -0.176 3.744 3.960 -0.067 0.000 0.197 270 G HA3 -0.176 3.744 3.960 -0.067 0.000 0.197 270 G C -0.444 174.409 174.900 -0.078 0.000 0.997 270 G CA -0.078 44.982 45.100 -0.068 0.000 0.658 270 G HN 0.206 nan 8.290 nan 0.000 0.513 271 D N 1.623 121.961 120.400 -0.103 0.000 2.414 271 D HA 0.472 5.072 4.640 -0.067 0.000 0.242 271 D C 1.210 177.436 176.300 -0.124 0.000 1.129 271 D CA 0.811 54.745 54.000 -0.111 0.000 0.885 271 D CB 1.219 41.939 40.800 -0.134 0.000 1.198 271 D HN 0.544 nan 8.370 nan 0.000 0.437 272 S N 2.319 117.956 115.700 -0.105 0.000 2.576 272 S HA 0.163 4.593 4.470 -0.067 0.000 0.276 272 S C -1.621 172.899 174.600 -0.133 0.000 1.339 272 S CA -1.017 57.118 58.200 -0.108 0.000 1.039 272 S CB 1.339 64.475 63.200 -0.106 0.000 0.902 272 S HN 0.260 nan 8.310 nan 0.000 0.516 273 P HA -0.179 nan 4.420 nan 0.000 0.216 273 P C 1.120 178.408 177.300 -0.020 0.000 1.150 273 P CA 1.342 64.408 63.100 -0.056 0.000 0.843 273 P CB 0.023 31.774 31.700 0.085 0.000 0.787 274 Q N -0.603 119.082 119.800 -0.192 0.000 2.061 274 Q HA -0.149 4.151 4.340 -0.067 0.000 0.204 274 Q C 2.562 178.478 176.000 -0.141 0.000 0.984 274 Q CA 1.759 57.291 55.803 -0.451 0.000 0.846 274 Q CB -1.672 26.438 28.738 -1.048 0.000 0.902 274 Q HN 0.287 nan 8.270 nan 0.000 0.421 275 C N 0.079 119.312 119.300 -0.111 0.000 2.446 275 C HA 0.012 4.432 4.460 -0.067 0.000 0.277 275 C C 2.721 177.706 174.990 -0.009 0.000 1.275 275 C CA 0.860 59.858 59.018 -0.033 0.000 1.727 275 C CB -1.175 26.531 27.740 -0.057 0.000 2.010 275 C HN 0.587 nan 8.230 nan 0.000 0.486 276 A N 0.322 123.122 122.820 -0.033 0.000 1.933 276 A HA -0.050 4.230 4.320 -0.067 0.000 0.218 276 A C 2.185 179.839 177.584 0.117 0.000 1.175 276 A CA 1.767 53.794 52.037 -0.017 0.000 0.628 276 A CB -0.636 18.243 19.000 -0.201 0.000 0.814 276 A HN 0.688 nan 8.150 nan 0.000 0.444 277 L N -0.450 120.869 121.223 0.161 0.000 2.109 277 L HA -0.126 4.174 4.340 -0.067 0.000 0.207 277 L C 2.248 179.129 176.870 0.018 0.000 1.086 277 L CA 0.488 55.398 54.840 0.117 0.000 0.760 277 L CB -0.421 41.736 42.059 0.162 0.000 0.910 277 L HN 0.288 nan 8.230 nan 0.000 0.437 278 I N -0.452 120.154 120.570 0.061 0.000 2.315 278 I HA -0.214 3.916 4.170 -0.067 0.000 0.248 278 I C 2.638 178.734 176.117 -0.036 0.000 1.117 278 I CA 1.228 62.536 61.300 0.013 0.000 1.404 278 I CB -1.180 36.860 38.000 0.066 0.000 1.071 278 I HN 0.349 nan 8.210 nan 0.000 0.419 279 Q N 0.521 120.310 119.800 -0.018 0.000 2.096 279 Q HA -0.138 4.162 4.340 -0.067 0.000 0.204 279 Q C 2.444 178.419 176.000 -0.042 0.000 0.982 279 Q CA 1.400 57.189 55.803 -0.023 0.000 0.850 279 Q CB -0.332 28.398 28.738 -0.015 0.000 0.901 279 Q HN 0.512 nan 8.270 nan 0.000 0.422 280 I N 0.860 121.388 120.570 -0.069 0.000 2.163 280 I HA -0.306 3.824 4.170 -0.067 0.000 0.243 280 I C 2.437 178.373 176.117 -0.303 0.000 1.085 280 I CA 1.843 63.062 61.300 -0.135 0.000 1.347 280 I CB -0.589 37.310 38.000 -0.169 0.000 1.044 280 I HN 0.289 nan 8.210 nan 0.000 0.408 281 T N -1.917 112.380 114.554 -0.427 0.000 3.007 281 T HA -0.126 4.184 4.350 -0.067 0.000 0.270 281 T C 1.663 176.314 174.700 -0.081 0.000 1.107 281 T CA 1.029 62.859 62.100 -0.451 0.000 1.118 281 T CB -0.173 68.496 68.868 -0.331 0.000 0.889 281 T HN 0.344 nan 8.240 nan 0.000 0.506 282 K N -0.472 119.901 120.400 -0.045 0.000 2.348 282 K HA 0.294 4.574 4.320 -0.067 0.000 0.194 282 K C 2.471 179.096 176.600 0.042 0.000 1.052 282 K CA -0.185 56.111 56.287 0.014 0.000 1.004 282 K CB 0.405 32.904 32.500 -0.001 0.000 0.873 282 K HN 0.097 nan 8.250 nan 0.000 0.523 283 R N 0.197 120.724 120.500 0.045 0.000 2.191 283 R HA 0.172 4.472 4.340 -0.067 0.000 0.196 283 R C 0.277 176.636 176.300 0.098 0.000 0.991 283 R CA 0.272 56.406 56.100 0.057 0.000 1.075 283 R CB 0.367 30.689 30.300 0.036 0.000 1.040 283 R HN -0.106 nan 8.270 nan 0.000 0.526 284 V N 5.456 125.469 119.914 0.165 0.000 2.439 284 V HA 0.062 4.142 4.120 -0.067 0.000 0.271 284 V C -1.271 174.960 176.094 0.227 0.000 1.040 284 V CA -0.887 61.552 62.300 0.231 0.000 1.002 284 V CB 1.293 33.344 31.823 0.380 0.000 1.000 284 V HN 0.091 nan 8.190 nan 0.000 0.477 285 P HA -0.148 nan 4.420 nan 0.000 0.220 285 P C 1.359 178.666 177.300 0.012 0.000 1.144 285 P CA 1.117 64.252 63.100 0.057 0.000 0.800 285 P CB 0.309 32.025 31.700 0.027 0.000 0.772 286 I N -1.733 118.799 120.570 -0.063 0.000 2.546 286 I HA -0.120 4.011 4.170 -0.067 0.000 0.255 286 I C 1.891 177.826 176.117 -0.304 0.000 1.163 286 I CA 1.226 62.382 61.300 -0.240 0.000 1.457 286 I CB -1.109 36.645 38.000 -0.410 0.000 1.092 286 I HN -0.205 nan 8.210 nan 0.000 0.434 287 F N 0.130 120.084 119.950 0.007 0.000 2.811 287 F HA 0.096 4.581 4.527 -0.071 0.000 0.301 287 F C 1.415 177.223 175.800 0.013 0.000 1.151 287 F CA -0.191 57.814 58.000 0.009 0.000 1.412 287 F CB -0.608 38.399 39.000 0.011 0.000 1.113 287 F HN -0.006 nan 8.300 nan 0.000 0.579 288 Q N 1.181 121.055 119.800 0.123 0.000 2.281 288 Q HA 0.052 4.352 4.340 -0.067 0.000 0.267 288 Q C 0.283 176.313 176.000 0.051 0.000 1.053 288 Q CA 0.433 56.285 55.803 0.080 0.000 0.905 288 Q CB 0.095 28.864 28.738 0.052 0.000 1.195 288 Q HN 0.244 nan 8.270 nan 0.000 0.398 289 D N 1.475 121.910 120.400 0.059 0.000 3.006 289 D HA -0.238 4.362 4.640 -0.067 0.000 0.208 289 D C -0.766 175.557 176.300 0.039 0.000 1.116 289 D CA 1.328 55.354 54.000 0.043 0.000 0.998 289 D CB -1.192 39.621 40.800 0.023 0.000 1.124 289 D HN 0.766 nan 8.370 nan 0.000 0.413 290 A N -0.070 122.783 122.820 0.054 0.000 2.520 290 A HA 0.505 4.785 4.320 -0.067 0.000 0.245 290 A C 0.859 178.479 177.584 0.060 0.000 1.072 290 A CA 0.681 52.743 52.037 0.043 0.000 0.761 290 A CB 0.415 19.450 19.000 0.058 0.000 1.004 290 A HN 0.502 nan 8.150 nan 0.000 0.499 291 A N 4.962 127.798 122.820 0.026 0.000 2.327 291 A HA 0.659 4.939 4.320 -0.067 0.000 0.283 291 A C -2.143 175.453 177.584 0.021 0.000 1.127 291 A CA -1.654 50.392 52.037 0.014 0.000 0.810 291 A CB -0.119 18.872 19.000 -0.015 0.000 1.066 291 A HN 0.706 nan 8.150 nan 0.000 0.492 292 P HA 0.171 nan 4.420 nan 0.000 0.268 292 P C -2.585 174.685 177.300 -0.049 0.000 1.204 292 P CA -0.808 62.295 63.100 0.005 0.000 0.768 292 P CB -0.195 31.512 31.700 0.012 0.000 0.842 293 P HA 0.020 nan 4.420 nan 0.000 0.269 293 P C -0.456 176.756 177.300 -0.147 0.000 1.209 293 P CA 0.143 63.196 63.100 -0.077 0.000 0.776 293 P CB 0.418 32.084 31.700 -0.057 0.000 0.876 294 V N 4.184 124.008 119.914 -0.149 0.000 2.383 294 V HA 0.216 4.296 4.120 -0.067 0.000 0.275 294 V C 0.556 176.495 176.094 -0.259 0.000 1.036 294 V CA -0.522 61.630 62.300 -0.247 0.000 0.889 294 V CB 0.849 32.506 31.823 -0.277 0.000 0.985 294 V HN 0.343 nan 8.190 nan 0.000 0.459 295 I N 4.577 124.983 120.570 -0.274 0.000 2.307 295 I HA 0.358 4.488 4.170 -0.067 0.000 0.289 295 I C 0.237 176.324 176.117 -0.050 0.000 1.021 295 I CA -0.394 60.848 61.300 -0.098 0.000 1.224 295 I CB 0.610 38.607 38.000 -0.004 0.000 1.376 295 I HN 0.568 nan 8.210 nan 0.000 0.470 296 H N 7.438 126.561 119.070 0.087 0.000 2.690 296 H HA 0.533 5.050 4.556 -0.064 0.000 0.314 296 H C 0.049 175.435 175.328 0.098 0.000 1.069 296 H CA 0.007 56.105 56.048 0.083 0.000 1.436 296 H CB 1.791 31.581 29.762 0.047 0.000 1.462 296 H HN 0.568 nan 8.280 nan 0.000 0.511 297 I N -0.895 119.791 120.570 0.194 0.000 2.969 297 I HA 0.384 4.514 4.170 -0.067 0.000 0.307 297 I C 1.076 177.246 176.117 0.089 0.000 1.149 297 I CA -1.198 60.176 61.300 0.124 0.000 1.008 297 I CB 2.934 40.988 38.000 0.090 0.000 1.232 297 I HN 0.313 nan 8.210 nan 0.000 0.435 298 R N 1.882 122.415 120.500 0.055 0.000 2.062 298 R HA 0.092 4.392 4.340 -0.067 0.000 0.226 298 R C 0.695 177.008 176.300 0.022 0.000 1.125 298 R CA 1.534 57.657 56.100 0.038 0.000 0.966 298 R CB 0.145 30.460 30.300 0.026 0.000 0.861 298 R HN 0.916 nan 8.270 nan 0.000 0.433 299 S N -1.585 114.118 115.700 0.005 0.000 2.677 299 S HA 0.293 4.723 4.470 -0.067 0.000 0.304 299 S C 0.465 175.041 174.600 -0.040 0.000 1.108 299 S CA -0.999 57.194 58.200 -0.012 0.000 0.944 299 S CB 2.124 65.316 63.200 -0.014 0.000 1.127 299 S HN 0.288 nan 8.310 nan 0.000 0.511 300 R N 0.282 120.753 120.500 -0.048 0.000 2.115 300 R HA 0.083 4.383 4.340 -0.067 0.000 0.226 300 R C 1.938 178.170 176.300 -0.113 0.000 1.100 300 R CA 1.350 57.399 56.100 -0.085 0.000 0.980 300 R CB -1.110 29.157 30.300 -0.056 0.000 0.875 300 R HN 0.875 nan 8.270 nan 0.000 0.445 301 G N -0.063 108.692 108.800 -0.075 0.000 2.708 301 G HA2 -0.148 3.772 3.960 -0.067 0.000 0.210 301 G HA3 -0.148 3.772 3.960 -0.067 0.000 0.210 301 G C 0.370 175.223 174.900 -0.079 0.000 1.141 301 G CA 0.319 45.378 45.100 -0.069 0.000 0.788 301 G HN 0.333 nan 8.290 nan 0.000 0.531 302 D N 0.191 120.531 120.400 -0.101 0.000 2.349 302 D HA 0.088 4.688 4.640 -0.067 0.000 0.224 302 D C 0.789 177.001 176.300 -0.147 0.000 1.029 302 D CA 0.151 54.096 54.000 -0.091 0.000 0.879 302 D CB 0.615 41.379 40.800 -0.059 0.000 0.906 302 D HN 0.320 nan 8.370 nan 0.000 0.528 303 I N 1.622 122.053 120.570 -0.232 0.000 2.392 303 I HA 0.199 4.329 4.170 -0.067 0.000 0.295 303 I C -2.072 173.963 176.117 -0.136 0.000 0.985 303 I CA -2.170 58.943 61.300 -0.310 0.000 1.221 303 I CB 1.271 38.922 38.000 -0.581 0.000 1.366 303 I HN -0.370 nan 8.210 nan 0.000 0.467 304 P HA -0.014 nan 4.420 nan 0.000 0.264 304 P C 0.275 177.570 177.300 -0.009 0.000 1.179 304 P CA -0.111 62.984 63.100 -0.009 0.000 0.763 304 P CB 0.452 32.174 31.700 0.038 0.000 0.806 305 R N 2.554 123.054 120.500 -0.000 0.000 2.148 305 R HA -0.039 4.262 4.340 -0.067 0.000 0.227 305 R C 1.597 177.906 176.300 0.016 0.000 1.103 305 R CA 1.542 57.643 56.100 0.001 0.000 0.983 305 R CB -1.051 29.251 30.300 0.003 0.000 0.874 305 R HN 0.383 nan 8.270 nan 0.000 0.451 306 A N 0.421 123.262 122.820 0.035 0.000 2.119 306 A HA 0.031 4.311 4.320 -0.067 0.000 0.216 306 A C 1.802 179.421 177.584 0.059 0.000 1.152 306 A CA 0.741 52.807 52.037 0.048 0.000 0.708 306 A CB -0.290 18.757 19.000 0.079 0.000 0.805 306 A HN 0.546 nan 8.150 nan 0.000 0.460 307 C N -1.635 117.704 119.300 0.064 0.000 2.780 307 C HA 0.117 4.537 4.460 -0.067 0.000 0.267 307 C C 2.475 177.500 174.990 0.059 0.000 1.266 307 C CA 0.581 59.651 59.018 0.086 0.000 1.709 307 C CB -0.414 27.411 27.740 0.141 0.000 1.975 307 C HN 0.708 nan 8.230 nan 0.000 0.582 308 Q N 2.584 122.396 119.800 0.020 0.000 2.084 308 Q HA -0.132 4.168 4.340 -0.067 0.000 0.202 308 Q C 2.108 178.117 176.000 0.016 0.000 0.978 308 Q CA 1.561 57.362 55.803 -0.002 0.000 0.844 308 Q CB -0.112 28.615 28.738 -0.018 0.000 0.898 308 Q HN 0.646 nan 8.270 nan 0.000 0.426 309 K N -1.033 119.379 120.400 0.020 0.000 2.504 309 K HA 0.142 4.422 4.320 -0.067 0.000 0.199 309 K C 0.627 177.246 176.600 0.031 0.000 1.028 309 K CA 0.460 56.759 56.287 0.021 0.000 1.164 309 K CB 0.397 32.904 32.500 0.011 0.000 0.877 309 K HN -0.010 nan 8.250 nan 0.000 0.508 310 S N 0.632 116.360 115.700 0.048 0.000 2.730 310 S HA 0.316 4.746 4.470 -0.067 0.000 0.244 310 S C -0.174 174.488 174.600 0.103 0.000 1.022 310 S CA -0.672 57.559 58.200 0.052 0.000 1.014 310 S CB 0.040 63.264 63.200 0.040 0.000 0.963 310 S HN 0.268 nan 8.310 nan 0.000 0.540 311 L N 2.946 124.238 121.223 0.115 0.000 2.264 311 L HA 0.608 4.908 4.340 -0.067 0.000 0.289 311 L C 0.310 177.273 176.870 0.155 0.000 1.044 311 L CA -0.394 54.544 54.840 0.163 0.000 0.807 311 L CB 1.076 43.211 42.059 0.128 0.000 1.192 311 L HN 0.047 nan 8.230 nan 0.000 0.425 312 R N 3.312 123.946 120.500 0.223 0.000 2.888 312 R HA 0.547 4.847 4.340 -0.067 0.000 0.266 312 R C -2.632 173.741 176.300 0.121 0.000 1.020 312 R CA -2.038 54.183 56.100 0.201 0.000 0.963 312 R CB 1.638 32.133 30.300 0.325 0.000 1.197 312 R HN 0.304 nan 8.270 nan 0.000 0.481 313 P HA -0.000 nan 4.420 nan 0.000 0.268 313 P C -0.065 177.166 177.300 -0.115 0.000 1.204 313 P CA -0.143 62.950 63.100 -0.012 0.000 0.768 313 P CB 0.553 32.255 31.700 0.004 0.000 0.842 314 V N 2.072 121.837 119.914 -0.248 0.000 2.649 314 V HA 0.399 4.479 4.120 -0.067 0.000 0.292 314 V C -1.691 174.204 176.094 -0.333 0.000 1.055 314 V CA -1.972 60.024 62.300 -0.508 0.000 1.023 314 V CB -0.071 31.439 31.823 -0.521 0.000 0.992 314 V HN 0.482 nan 8.190 nan 0.000 0.480 315 P HA 0.293 nan 4.420 nan 0.000 0.272 315 P C -2.003 175.194 177.300 -0.172 0.000 1.230 315 P CA -1.375 61.620 63.100 -0.176 0.000 0.788 315 P CB 0.141 31.784 31.700 -0.094 0.000 0.949 316 P HA -0.162 nan 4.420 nan 0.000 0.217 316 P C 0.677 177.923 177.300 -0.089 0.000 1.162 316 P CA 1.638 64.692 63.100 -0.077 0.000 0.901 316 P CB -0.054 31.620 31.700 -0.043 0.000 0.793 317 S N -0.393 115.259 115.700 -0.080 0.000 2.399 317 S HA 0.449 4.879 4.470 -0.067 0.000 0.215 317 S C -2.773 171.779 174.600 -0.080 0.000 1.456 317 S CA -1.641 56.516 58.200 -0.071 0.000 1.199 317 S CB 0.034 63.213 63.200 -0.035 0.000 1.063 317 S HN -0.169 nan 8.310 nan 0.000 0.476 318 P HA 0.314 nan 4.420 nan 0.000 0.271 318 P C -0.812 176.482 177.300 -0.012 0.000 1.216 318 P CA -0.327 62.656 63.100 -0.195 0.000 0.771 318 P CB 0.489 31.933 31.700 -0.428 0.000 0.864 319 K N 2.747 123.230 120.400 0.138 0.000 2.259 319 K HA 0.371 4.651 4.320 -0.067 0.000 0.252 319 K C 1.235 177.980 176.600 0.242 0.000 0.936 319 K CA -0.882 55.501 56.287 0.161 0.000 0.810 319 K CB 1.729 34.309 32.500 0.133 0.000 1.143 319 K HN 0.306 nan 8.250 nan 0.000 0.427 320 I N 1.075 121.752 120.570 0.179 0.000 2.226 320 I HA -0.314 3.816 4.170 -0.067 0.000 0.245 320 I C 1.427 177.598 176.117 0.090 0.000 1.100 320 I CA 1.670 63.063 61.300 0.157 0.000 1.374 320 I CB -0.105 38.001 38.000 0.176 0.000 1.057 320 I HN 0.654 nan 8.210 nan 0.000 0.413 321 D N 0.568 121.023 120.400 0.092 0.000 2.371 321 D HA -0.150 4.450 4.640 -0.067 0.000 0.221 321 D C 1.720 178.036 176.300 0.026 0.000 0.986 321 D CA 0.679 54.705 54.000 0.042 0.000 0.899 321 D CB -0.403 40.434 40.800 0.062 0.000 0.902 321 D HN 0.290 nan 8.370 nan 0.000 0.530 322 R N -0.251 120.290 120.500 0.068 0.000 2.334 322 R HA 0.325 4.625 4.340 -0.067 0.000 0.220 322 R C 0.777 176.980 176.300 -0.162 0.000 0.917 322 R CA 0.423 56.551 56.100 0.047 0.000 1.073 322 R CB 0.340 30.756 30.300 0.193 0.000 1.056 322 R HN 0.270 nan 8.270 nan 0.000 0.506 323 G N 0.808 109.476 108.800 -0.220 0.000 2.215 323 G HA2 -0.199 3.721 3.960 -0.067 0.000 0.198 323 G HA3 -0.199 3.721 3.960 -0.067 0.000 0.198 323 G C -0.882 173.599 174.900 -0.698 0.000 1.047 323 G CA -0.650 44.182 45.100 -0.447 0.000 0.747 323 G HN 0.291 nan 8.290 nan 0.000 0.495 324 W N -0.266 121.000 121.300 -0.056 0.000 2.499 324 W HA 0.569 5.232 4.660 0.005 0.000 0.320 324 W C 0.971 177.445 176.519 -0.076 0.000 1.010 324 W CA -1.081 56.226 57.345 -0.063 0.000 1.267 324 W CB 1.561 30.994 29.460 -0.046 0.000 1.316 324 W HN -0.004 nan 8.180 nan 0.000 0.431 325 V N 2.055 122.036 119.914 0.111 0.000 2.273 325 V HA -0.122 3.958 4.120 -0.067 0.000 0.242 325 V C 0.942 177.037 176.094 0.002 0.000 1.035 325 V CA 1.300 63.610 62.300 0.016 0.000 1.013 325 V CB -0.592 31.208 31.823 -0.039 0.000 0.652 325 V HN 0.747 nan 8.190 nan 0.000 0.452 326 C N -2.441 116.835 119.300 -0.041 0.000 3.318 326 C HA 0.806 5.226 4.460 -0.067 0.000 0.322 326 C C -0.878 173.960 174.990 -0.254 0.000 1.398 326 C CA -0.945 57.960 59.018 -0.187 0.000 1.339 326 C CB 1.260 28.792 27.740 -0.346 0.000 1.668 326 C HN 0.009 nan 8.230 nan 0.000 0.462 327 V N 1.446 121.161 119.914 -0.333 0.000 2.448 327 V HA 0.509 4.589 4.120 -0.067 0.000 0.295 327 V C -0.740 175.117 176.094 -0.394 0.000 1.025 327 V CA -0.033 62.091 62.300 -0.293 0.000 0.859 327 V CB 1.287 32.983 31.823 -0.212 0.000 0.988 327 V HN 0.751 nan 8.190 nan 0.000 0.431 328 F N 3.091 123.004 119.950 -0.062 0.000 2.411 328 F HA 0.483 4.967 4.527 -0.071 0.000 0.350 328 F C 0.497 176.242 175.800 -0.091 0.000 1.114 328 F CA -0.103 57.856 58.000 -0.069 0.000 1.135 328 F CB 1.164 40.150 39.000 -0.024 0.000 1.120 328 F HN 0.424 nan 8.300 nan 0.000 0.495 329 Q N 3.680 123.495 119.800 0.025 0.000 2.325 329 Q HA 0.473 4.773 4.340 -0.067 0.000 0.262 329 Q C -1.246 174.807 176.000 0.087 0.000 0.968 329 Q CA -0.910 54.894 55.803 0.000 0.000 0.877 329 Q CB 1.179 29.841 28.738 -0.125 0.000 1.253 329 Q HN 0.577 nan 8.270 nan 0.000 0.448 330 L N 2.738 124.009 121.223 0.080 0.000 2.439 330 L HA 0.154 4.454 4.340 -0.067 0.000 0.259 330 L C 1.318 178.233 176.870 0.076 0.000 1.129 330 L CA 0.324 55.208 54.840 0.073 0.000 0.803 330 L CB 0.857 42.943 42.059 0.045 0.000 1.161 330 L HN 0.737 nan 8.230 nan 0.000 0.462 331 Q N 0.916 120.752 119.800 0.061 0.000 2.077 331 Q HA -0.225 4.075 4.340 -0.067 0.000 0.206 331 Q C 1.013 177.036 176.000 0.038 0.000 0.989 331 Q CA 2.207 58.040 55.803 0.049 0.000 0.853 331 Q CB -0.165 28.593 28.738 0.033 0.000 0.907 331 Q HN 0.749 nan 8.270 nan 0.000 0.418 332 D N -1.882 118.535 120.400 0.030 0.000 2.358 332 D HA 0.051 4.651 4.640 -0.067 0.000 0.241 332 D C 1.065 177.379 176.300 0.023 0.000 1.094 332 D CA 0.875 54.888 54.000 0.022 0.000 0.907 332 D CB -0.416 40.393 40.800 0.015 0.000 0.893 332 D HN 0.497 nan 8.370 nan 0.000 0.528 333 G N -0.136 108.684 108.800 0.033 0.000 2.241 333 G HA2 -0.312 3.608 3.960 -0.067 0.000 0.244 333 G HA3 -0.312 3.608 3.960 -0.067 0.000 0.244 333 G C 0.285 175.200 174.900 0.025 0.000 0.998 333 G CA 0.080 45.200 45.100 0.032 0.000 0.621 333 G HN 0.476 nan 8.290 nan 0.000 0.519 334 K N 1.615 122.029 120.400 0.023 0.000 2.355 334 K HA 0.481 4.761 4.320 -0.067 0.000 0.270 334 K C 0.491 177.102 176.600 0.019 0.000 1.003 334 K CA 0.849 57.145 56.287 0.015 0.000 0.957 334 K CB 0.646 33.155 32.500 0.015 0.000 0.939 334 K HN 0.421 nan 8.250 nan 0.000 0.482 335 T N -0.144 114.413 114.554 0.004 0.000 2.841 335 T HA 0.577 4.887 4.350 -0.067 0.000 0.283 335 T C -0.459 174.246 174.700 0.009 0.000 1.000 335 T CA -1.003 61.097 62.100 -0.000 0.000 0.977 335 T CB 0.722 69.563 68.868 -0.046 0.000 0.979 335 T HN 0.313 nan 8.240 nan 0.000 0.446 336 L N 2.274 123.535 121.223 0.063 0.000 2.362 336 L HA 0.724 5.024 4.340 -0.067 0.000 0.275 336 L C 0.672 177.612 176.870 0.116 0.000 0.998 336 L CA -1.094 53.804 54.840 0.097 0.000 0.820 336 L CB 2.138 44.286 42.059 0.148 0.000 1.270 336 L HN 1.013 nan 8.230 nan 0.000 0.415 337 G N 2.530 111.366 108.800 0.059 0.000 2.332 337 G HA2 0.491 4.411 3.960 -0.067 0.000 0.310 337 G HA3 0.491 4.411 3.960 -0.067 0.000 0.310 337 G C -1.078 174.037 174.900 0.357 0.000 1.123 337 G CA -0.447 44.692 45.100 0.065 0.000 0.873 337 G HN 0.401 nan 8.290 nan 0.000 0.460 338 L N 3.350 124.763 121.223 0.317 0.000 2.268 338 L HA 0.651 4.951 4.340 -0.067 0.000 0.289 338 L C 0.797 177.830 176.870 0.273 0.000 1.064 338 L CA -0.446 54.568 54.840 0.291 0.000 0.824 338 L CB 0.247 42.423 42.059 0.197 0.000 1.202 338 L HN 0.614 nan 8.230 nan 0.000 0.433 339 A N 5.579 128.470 122.820 0.119 0.000 2.351 339 A HA 0.487 4.767 4.320 -0.067 0.000 0.257 339 A C 0.544 177.963 177.584 -0.275 0.000 1.087 339 A CA -0.480 51.378 52.037 -0.299 0.000 0.798 339 A CB 0.010 18.734 19.000 -0.460 0.000 1.033 339 A HN 0.884 nan 8.150 nan 0.000 0.488 340 I N 0.000 120.331 120.570 -0.398 0.000 2.984 340 I HA 0.000 4.130 4.170 -0.067 0.000 0.288 340 I CA 0.000 60.985 61.300 -0.524 0.000 1.566 340 I CB 0.000 37.711 38.000 -0.482 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494